(1S,2S)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 282106
• Molecular Formular: C5H5F3O2
• Molecular Mass: 154.0872096
• Monoisotopic Mass: 154.02416406
• SMILES: [C@H]1([C@H](C1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)[C@H]1C[C@@H]1C(F)(F)F
• InChI: InChI=1S/C5H5F3O2/c6-5(7,8)3-1-2(3)4(9)10/h2-3H,1H2,(H,9,10)/t2-,3-/m0/s1
• InChIKey: GSNLYQDUCHEFFQ-HRFVKAFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: (1S,2S)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
• Synonyms: trans-2-(trifluoromethyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD16990757
• PubChem SID: 180667637
• PubChem CID: 50990456

CALCULATED PROPERTIES

• Acid pKa: 3.4291906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9388711
• LogD (pH = 7.4): -2.2745864
• Log P: 1.1207639
• Molar Refractivity: 25.4494 cm^3
• Polarizability: 9.6126795 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.913

Product Information

• Purity: 95%